Compound Detail
CHEMBL5093830
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Cc1c(Nc2nc3c(s2)CCCC3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5093830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFZMZLHHVUIZBS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
586.0
MW (Da)
6.72
ALogP
6
HBA
2
HBD
74.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.96 | 6.82 | 110.0 | 2 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.53 | 6.53 | 297.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 634.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 599.0 | ng.hr.mL-1 | Mus musculus |
| CL | 26.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 58.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 1006.83 | nM | Mus musculus |
| Cmax | 363.48 | nM | Mus musculus |
| F | 18.9 | % | Mus musculus |
| T1/2 | 1.49 | hr | Mus musculus |
| T1/2 | 0.395 | hr | Mus musculus |
| T1/2 | 1.09 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measure... | 34957834 |
| Nuclear receptor ROR-gamma | IC50 | = | 211.0 | nM | 6.68 | Inhibition of human APC-labeled RORgammat LBD (262 to 518 residues) transfected ... | 34957834 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 297.0 | nM | 6.53 | Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) u... | 34957834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Mus musculus | 13 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | ADMET | 11 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Nuclear receptor ROR-gamma | 3 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 2 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | CHO-K1 | 1 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Splenocyte | 1 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Unchecked | 1 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine